cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate

C18H17ClN2O3 — CID 121434065

IUPACcyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate
SMILESO=C(OCC1CC1)N1CCC2C(C#Cc3cccc(Cl)c3)=NOC21
InChIInChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-7-16-15-8-9-21(17(15)24-20-16)18(22)23-11-13-4-5-13/h1-3,10,13,15,17H,4-5,8-9,11H2
InChIKeyZHOUCSJCGDQENL-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.27
Rot. Bonds2

About cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate

cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate (PubChem CID 121434065) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate
PubChem CID121434065
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namecyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate
SMILESO=C(OCC1CC1)N1CCC2C(C#Cc3cccc(Cl)c3)=NOC21
InChIInChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-7-16-15-8-9-21(17(15)24-20-16)18(22)23-11-13-4-5-13/h1-3,10,13,15,17H,4-5,8-9,11H2
InChIKeyZHOUCSJCGDQENL-UHFFFAOYSA-N
XLogP3.27
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate?
The IUPAC name of cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate (CID 121434065) is cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate.
What is the SMILES notation for cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate?
The canonical SMILES for cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate is O=C(OCC1CC1)N1CCC2C(C#Cc3cccc(Cl)c3)=NOC21.
What is the InChIKey of cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate?
The InChIKey is ZHOUCSJCGDQENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-14-3-1-2-12(10-14)6-7-16-15-8-9-21(17(15)24-20-16)18(22)23-11-13-4-5-13/h1-3,10,13,15,17H,4-5,8-9,11H2.
What are the key properties of cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate?
cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-[2-(3-chlorophenyl)ethynyl]-3a,4,5,6a-tetrahydropyrrolo[3,2-d][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 121434065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).